diethyl (3aR,6R,7aR)-6-[(E)-2-phenylethenyl]-2,3,3a,4,6,7a-hexahydrofuro[2,3-b]pyran-5,5-dicarboxylate

C21H26O6 — CID 102053958

IUPACdiethyl (3aR,6R,7aR)-6-[(E)-2-phenylethenyl]-2,3,3a,4,6,7a-hexahydrofuro[2,3-b]pyran-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2CCO[C@@H]2O[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C21H26O6/c1-3-24-19(22)21(20(23)25-4-2)14-16-12-13-26-18(16)27-17(21)11-10-15-8-6-5-7-9-15/h5-11,16-18H,3-4,12-14H2,1-2H3/b11-10+/t16-,17+,18+/m0/s1
InChIKeyUKUIILFCANWOPC-TWUFHKLRSA-N
MW374.43 g/mol
LogP2.96
Rot. Bonds6

About diethyl (3aR,6R,7aR)-6-[(E)-2-phenylethenyl]-2,3,3a,4,6,7a-hexahydrofuro[2,3-b]pyran-5,5-dicarboxylate

diethyl (3aR,6R,7aR)-6-[(E)-2-phenylethenyl]-2,3,3a,4,6,7a-hexahydrofuro[2,3-b]pyran-5,5-dicarboxylate (PubChem CID 102053958) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is diethyl (3aR,6R,7aR)-6-[(E)-2-phenylethenyl]-2,3,3a,4,6,7a-hexahydrofuro[2,3-b]pyran-5,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (3aR,6R,7aR)-6-[(E)-2-phenylethenyl]-2,3,3a,4,6,7a-hexahydrofuro[2,3-b]pyran-5,5-dicarboxylate
PubChem CID102053958
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Namediethyl (3aR,6R,7aR)-6-[(E)-2-phenylethenyl]-2,3,3a,4,6,7a-hexahydrofuro[2,3-b]pyran-5,5-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C[C@@H]2CCO[C@@H]2O[C@@H]1/C=C/c1ccccc1
InChIInChI=1S/C21H26O6/c1-3-24-19(22)21(20(23)25-4-2)14-16-12-13-26-18(16)27-17(21)11-10-15-8-6-5-7-9-15/h5-11,16-18H,3-4,12-14H2,1-2H3/b11-10+/t16-,17+,18+/m0/s1
InChIKeyUKUIILFCANWOPC-TWUFHKLRSA-N
XLogP2.96
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze diethyl (3aR,6R,7aR)-6-[(E)-2-phenylethenyl]-2,3,3a,4,6,7a-hexahydrofuro[2,3-b]pyran-5,5-dicarboxylate with MolForge

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Related Compounds

diethyl 2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate
CID 52921059
diethyl (1R,5S)-2-oxabicyclo[3.2.0]heptane-7,7-dicarboxylate
CID 102053932
ethyl 3-[(E)-2-phenylethenyl]-1,4-dioxane-2-carboxylate
CID 91748647
diethyl (4R,5R)-2-(2-phenylethenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 54092539
trans-diethyl (2S,3S)-2-ethyl-3-[(E)-2-phenylethenyl]cyclopropane-1,1-dicarboxylate
CID 101382561
ethyl 1-[(E)-3-phenylprop-2-enyl]cyclopropane-1-carboxylate
CID 134865085
ethyl 3-phenylprop-2-enoate;7-oxabicyclo[2.2.1]hept-2-ene
CID 174846165
cis-ethyl (1R,2R)-1-chloro-2-phenylcyclopropane-1-carboxylate
CID 25137557
diethyl 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate
CID 101202223
ethyl 6-methyl-2-[(E)-2-phenylethenyl]-3,4-dihydro-2H-pyran-5-carboxylate
CID 11043911
ethyl acetate;stilbene
CID 159556390
ethyl carbamate;stilbene
CID 175156091

Frequently Asked Questions

What is the IUPAC name of diethyl (3aR,6R,7aR)-6-[(E)-2-phenylethenyl]-2,3,3a,4,6,7a-hexahydrofuro[2,3-b]pyran-5,5-dicarboxylate?
The IUPAC name of diethyl (3aR,6R,7aR)-6-[(E)-2-phenylethenyl]-2,3,3a,4,6,7a-hexahydrofuro[2,3-b]pyran-5,5-dicarboxylate (CID 102053958) is diethyl (3aR,6R,7aR)-6-[(E)-2-phenylethenyl]-2,3,3a,4,6,7a-hexahydrofuro[2,3-b]pyran-5,5-dicarboxylate.
What is the SMILES notation for diethyl (3aR,6R,7aR)-6-[(E)-2-phenylethenyl]-2,3,3a,4,6,7a-hexahydrofuro[2,3-b]pyran-5,5-dicarboxylate?
The canonical SMILES for diethyl (3aR,6R,7aR)-6-[(E)-2-phenylethenyl]-2,3,3a,4,6,7a-hexahydrofuro[2,3-b]pyran-5,5-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C[C@@H]2CCO[C@@H]2O[C@@H]1/C=C/c1ccccc1.
What is the InChIKey of diethyl (3aR,6R,7aR)-6-[(E)-2-phenylethenyl]-2,3,3a,4,6,7a-hexahydrofuro[2,3-b]pyran-5,5-dicarboxylate?
The InChIKey is UKUIILFCANWOPC-TWUFHKLRSA-N. The full InChI is InChI=1S/C21H26O6/c1-3-24-19(22)21(20(23)25-4-2)14-16-12-13-26-18(16)27-17(21)11-10-15-8-6-5-7-9-15/h5-11,16-18H,3-4,12-14H2,1-2H3/b11-10+/t16-,17+,18+/m0/s1.
What are the key properties of diethyl (3aR,6R,7aR)-6-[(E)-2-phenylethenyl]-2,3,3a,4,6,7a-hexahydrofuro[2,3-b]pyran-5,5-dicarboxylate?
diethyl (3aR,6R,7aR)-6-[(E)-2-phenylethenyl]-2,3,3a,4,6,7a-hexahydrofuro[2,3-b]pyran-5,5-dicarboxylate has a molecular weight of 374.43 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3aR,6R,7aR)-6-[(E)-2-phenylethenyl]-2,3,3a,4,6,7a-hexahydrofuro[2,3-b]pyran-5,5-dicarboxylate is sourced from PubChem (CID 102053958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).